NP-MRD: Showing NP-Card for 1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene (NP0254464)

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Record Information

Version

2.0

Created at

2022-09-07 18:38:02 UTC

Updated at

2022-09-07 18:38:02 UTC

NP-MRD ID

NP0254464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene

Description

1-Methyl-4-[(2S,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on 1-methyl-4-[(2S,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220382D          

 35 35  0  0  1  0            999 V2000
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072220382D          

 35 35  0  0  1  0            999 V2000
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   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m0/s1

> <INCHI_KEY>
JNKLTDAEXGOBGE-IRSQRDHRSA-N

> <FORMULA>
C35H56

> <MOLECULAR_WEIGHT>
476.833

> <EXACT_MASS>
476.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.70848905253355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-[(2S,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene

> <JCHEM_LOGP>
11.460450356333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
166.56580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-[(2S,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆

Average Mass

476.8330 Da

Monoisotopic Mass

476.43820 Da

IUPAC Name

1-methyl-4-[(2S,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene

Traditional Name

1-methyl-4-[(2S,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene

CAS Registry Number

Not Available

SMILES

C[C@@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1

InChI Identifier

InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m0/s1

InChI Key

JNKLTDAEXGOBGE-IRSQRDHRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	11.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	166.57 m³·mol⁻¹	ChemAxon
Polarizability	64.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163004148

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene (NP0254464)

MOL for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

3D MOL for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

3D SDF for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

3D-SDF for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

PDB for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

3D PDB for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

SMILES for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

INCHI for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

Structure for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)

3D Structure for NP0254464 (1-methyl-4-[(2s,5e,9e,13e,17e)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene)